blocksize | GetDensFromFock | private |
BOOL_FALSE | GetDensFromFock | static |
BOOL_TRUE | GetDensFromFock | static |
clean_eigs_intervals() | GetDensFromFock | inline |
clean_puri_stats() | GetDensFromFock | inline |
compute_eigenvectors(std::string eigenvectors_method_, std::string eigenvectors_iterative_method_, ergo_real eigensolver_accuracy_, int eigensolver_maxiter_, int use_prev_vector_as_initial_guess_, int try_eigv_on_next_iteration_if_fail_) | GetDensFromFock | inline |
compute_eigenvectors_extra(int puri_compute_eigv_in_each_iteration_, int run_shift_and_square_method_on_F_) | GetDensFromFock | inline |
create_checkpoint(symmMatrix &Finput, symmMatrix &F_ort_prev, generalVector *eigVecLUMO, generalVector *eigVecHOMO, std::string IDstr) | GetDensFromFock | |
create_m_files | GetDensFromFock | private |
D_ort_prev | GetDensFromFock | private |
do_restricted_calculations() | GetDensFromFock | inline |
do_unrestricted_calculations() | GetDensFromFock | inline |
eigensolver_accuracy | GetDensFromFock | private |
eigensolver_maxiter | GetDensFromFock | private |
eigenvectors_iterative_method | GetDensFromFock | private |
eigenvectors_method | GetDensFromFock | private |
eigValOCC | GetDensFromFock | private |
eigvalueErrorLimit | GetDensFromFock | private |
eigValUNOCC | GetDensFromFock | private |
eigVecOCC | GetDensFromFock | private |
eigVecUNOCC | GetDensFromFock | private |
electronicTemperature | GetDensFromFock | private |
factor | GetDensFromFock | private |
file_for_basic_types | GetDensFromFock | private |
filenameD_ort_prev | GetDensFromFock | private |
filenameeigVecHOMO | GetDensFromFock | private |
filenameeigVecLUMO | GetDensFromFock | private |
filenameF_ort_prev | GetDensFromFock | private |
filenameFinput | GetDensFromFock | private |
filenameinvCholFactor | GetDensFromFock | private |
filenameOverlap | GetDensFromFock | private |
gap_expected_lower_bound | GetDensFromFock | private |
get_computed_eigenpairs(std::vector< generalVector > &eigVecUNOCCref, std::vector< generalVector > &eigVecOCCref, std::vector< ergo_real > &eigValUNOCCref, std::vector< ergo_real > &eigValOCCref) | GetDensFromFock | inline |
get_dens_from_fock(symmMatrix &Finput, symmMatrix &resultDens, symmMatrix &F_ort_prev) | GetDensFromFock | |
get_dens_from_fock_sparse(symmMatrix &F, symmMatrix &resultDens, symmMatrix &F_ort_prev) | GetDensFromFock | |
get_eigs_F_ort_prev(intervalType &homoInterval_F_ort_prev_, intervalType &lumoInterval_F_ort_prev_) const | GetDensFromFock | inline |
get_eigs_Fprev(intervalType &homoInterval_Finput_, intervalType &lumoInterval_Finput_) const | GetDensFromFock | inline |
get_eigvalueErrorLimit() const | GetDensFromFock | inline |
get_output_homo_and_lumo_eigenvectors() const | GetDensFromFock | inline |
get_puri_compute_eigv_in_each_iteration() | GetDensFromFock | inline |
get_puri_eig_acc_factor_for_guess() const | GetDensFromFock | inline |
get_puri_stats(std::map< std::string, double > &puri_stats_) const | GetDensFromFock | inline |
get_purification_create_m_files() const | GetDensFromFock | inline |
get_purification_ignore_failure() const | GetDensFromFock | inline |
get_result_entropy_term() const | GetDensFromFock | inline |
get_run_shift_and_square_method_on_F() | GetDensFromFock | inline |
get_save_permuted_F_matrix_in_bin() | GetDensFromFock | inline |
get_SizesAndBlocks(mat::SizesAndBlocks &matrixSizesAndBlocks_) const | GetDensFromFock | inline |
get_stats_prefix() const | GetDensFromFock | inline |
get_store_all_eigenvalues_to_file() const | GetDensFromFock | inline |
get_subspaceErrorLimit() const | GetDensFromFock | inline |
get_try_eigv_on_next_iteration_if_fail() | GetDensFromFock | inline |
get_use_acceleration() const | GetDensFromFock | inline |
get_use_diag_on_error() const | GetDensFromFock | inline |
get_use_diag_on_error_guess() const | GetDensFromFock | inline |
get_use_diagonalization() const | GetDensFromFock | inline |
get_use_new_stopping_criterion() const | GetDensFromFock | inline |
get_use_prev_vector_as_initial_guess() | GetDensFromFock | inline |
get_use_purification() const | GetDensFromFock | inline |
get_use_rand_perturbation_for_alleigsint() const | GetDensFromFock | inline |
GetDensFromFock() | GetDensFromFock | inline |
go_back_X_iter_proj_method | GetDensFromFock | private |
homoInterval_F_ort_prev | GetDensFromFock | private |
homoInterval_Finput | GetDensFromFock | private |
ignore_purification_failure | GetDensFromFock | private |
invCholFactor | GetDensFromFock | private |
invCholFactor_euclnorm | GetDensFromFock | private |
jump_over_X_iter_proj_method | GetDensFromFock | private |
leavesSizeMax | GetDensFromFock | private |
lumoInterval_F_ort_prev | GetDensFromFock | private |
lumoInterval_Finput | GetDensFromFock | private |
matrixSizesAndBlocks | GetDensFromFock | private |
maxMul | GetDensFromFock | private |
n | GetDensFromFock | private |
NA_STRING | GetDensFromFock | static |
noOfOccupiedOrbs | GetDensFromFock | private |
number_of_occupied_eigenvectors | GetDensFromFock | private |
number_of_unoccupied_eigenvectors | GetDensFromFock | private |
output_homo_and_lumo_eigenvectors | GetDensFromFock | private |
overlapMatrix | GetDensFromFock | private |
plot_puri_results | GetDensFromFock | private |
plot_puri_results_str | GetDensFromFock | private |
puri_compute_eigv_in_each_iteration | GetDensFromFock | private |
puri_eig_acc_factor_for_guess | GetDensFromFock | private |
puri_stats | GetDensFromFock | private |
restore_from_checkpoint(GetDensFromFock &DensFromFock, symmMatrix &Finput, symmMatrix &F_ort_prev, generalVector *eigVecLUMO, generalVector *eigVecHOMO, std::string checkpoint_path, std::string IDstr, int SCF_step) | GetDensFromFock | static |
resultEntropyTerm | GetDensFromFock | private |
run_shift_and_square_method_on_F | GetDensFromFock | private |
save_permuted_F_matrix_in_bin | GetDensFromFock | private |
SCF_step | GetDensFromFock | private |
set_cht_matrix_params(const int leavesSizeMax_, const int blocksize_) | GetDensFromFock | inline |
set_diagonalization_params(ergo_real electronicTemperature_, symmMatrix &overlapMatrix_) | GetDensFromFock | inline |
set_eigs_F_ort_prev(intervalType &homoInterval_F_ort_prev_, intervalType &lumoInterval_F_ort_prev_) | GetDensFromFock | inline |
set_eigs_Fprev(intervalType &homoInterval_Finput_, intervalType &lumoInterval_Finput_) | GetDensFromFock | inline |
set_eigvalueErrorLimit(ergo_real eigvalueErrorLimit_) | GetDensFromFock | inline |
set_gap_expected_lower_bound(ergo_real gap_expected_lower_bound_) | GetDensFromFock | inline |
set_general_params(const int n_, mat::SizesAndBlocks const &matrixSizesAndBlocks_) | GetDensFromFock | inline |
set_generate_figures(std::string str="") | GetDensFromFock | inline |
set_invCholFactor(triangMatrix const &invCholFactor_, ergo_real invCholFactor_euclnorm_) | GetDensFromFock | inline |
set_no_occupied_orbs(int noOfOccupiedOrbs_) | GetDensFromFock | inline |
set_number_of_eigenvectors_to_compute(int occ, int unocc) | GetDensFromFock | inline |
set_output_homo_and_lumo_eigenvectors() | GetDensFromFock | inline |
set_overlapMatrix(symmMatrix &overlapMatrix_) | GetDensFromFock | inline |
set_projection_method_params(int go_back, int step) | GetDensFromFock | inline |
set_puri_compute_eigv_in_each_iteration() | GetDensFromFock | inline |
set_puri_eig_acc_factor_for_guess(ergo_real puri_eig_acc_factor_for_guess_) | GetDensFromFock | inline |
set_purification_create_m_files() | GetDensFromFock | inline |
set_purification_ignore_failure() | GetDensFromFock | inline |
set_purification_limits(ergo_real subspaceErrorLimit_, ergo_real eigvalueErrorLimit_=0, ergo_real puri_eig_acc_factor_for_guess=0) | GetDensFromFock | inline |
set_purification_maxmul(ergo_real purification_maxmul_) | GetDensFromFock | inline |
set_purification_use_rand_perturbation_for_alleigsint() | GetDensFromFock | inline |
set_run_shift_and_square_method_on_F() | GetDensFromFock | inline |
set_save_permuted_F_matrix_in_bin() | GetDensFromFock | inline |
set_SCF_step(int step) | GetDensFromFock | inline |
set_stats_prefix(std::string stats_prefix_) | GetDensFromFock | inline |
set_stopCriterionNormPurification(mat::normType const stopCriterionNormPurification_) | GetDensFromFock | inline |
set_store_all_eigenvalues_to_file() | GetDensFromFock | inline |
set_subspaceErrorLimit(ergo_real subspaceErrorLimit_) | GetDensFromFock | inline |
set_truncationNormPurification(mat::normType const truncationNormPurification_) | GetDensFromFock | inline |
set_try_eigv_on_next_iteration_if_fail() | GetDensFromFock | inline |
set_use_acceleration() | GetDensFromFock | inline |
set_use_diag_on_error() | GetDensFromFock | inline |
set_use_diag_on_error_guess() | GetDensFromFock | inline |
set_use_diagonalization() | GetDensFromFock | inline |
set_use_new_stopping_criterion() | GetDensFromFock | inline |
set_use_prev_vector_as_initial_guess() | GetDensFromFock | inline |
set_use_purification() | GetDensFromFock | inline |
stats_prefix | GetDensFromFock | private |
stopCriterionNormPurification | GetDensFromFock | private |
store_all_eigenvalues_to_file | GetDensFromFock | private |
subspaceErrorLimit | GetDensFromFock | private |
truncationNormPurification | GetDensFromFock | private |
try_eigv_on_next_iteration_if_fail | GetDensFromFock | private |
UNDEF_VALUE_UINT | GetDensFromFock | static |
unset_generate_figures() | GetDensFromFock | inline |
unset_output_homo_and_lumo_eigenvectors() | GetDensFromFock | inline |
unset_puri_compute_eigv_in_each_iteration() | GetDensFromFock | inline |
unset_purification_create_m_files() | GetDensFromFock | inline |
unset_purification_ignore_failure() | GetDensFromFock | inline |
unset_purification_use_rand_perturbation_for_alleigsint() | GetDensFromFock | inline |
unset_run_shift_and_square_method_on_F() | GetDensFromFock | inline |
unset_save_permuted_F_matrix_in_bin() | GetDensFromFock | inline |
unset_SCF_step() | GetDensFromFock | inline |
unset_stats_prefix() | GetDensFromFock | inline |
unset_store_all_eigenvalues_to_file() | GetDensFromFock | inline |
unset_try_eigv_on_next_iteration_if_fail() | GetDensFromFock | inline |
unset_use_acceleration() | GetDensFromFock | inline |
unset_use_diag_on_error() | GetDensFromFock | inline |
unset_use_diag_on_error_guess() | GetDensFromFock | inline |
unset_use_diagonalization() | GetDensFromFock | inline |
unset_use_new_stopping_criterion() | GetDensFromFock | inline |
unset_use_prev_vector_as_initial_guess() | GetDensFromFock | inline |
unset_use_purification() | GetDensFromFock | inline |
use_acceleration | GetDensFromFock | private |
use_diag_on_error | GetDensFromFock | private |
use_diag_on_error_guess | GetDensFromFock | private |
use_diagonalization | GetDensFromFock | private |
use_new_stopping_criterion | GetDensFromFock | private |
use_prev_vector_as_initial_guess | GetDensFromFock | private |
use_purification | GetDensFromFock | private |
use_rand_perturbation_for_alleigsint | GetDensFromFock | private |